The CP2K project : input section INVOLVED_ATOMS

Section INVOLVED_ATOMS

Index of all sections. This section is located at __ROOT__%VIBRATIONAL_ANALYSIS%MODE_SELECTIVE%INVOLVED_ATOMS.

All parameters needed for the tracking of modes dominated by the motion of selected atoms. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

RANGE
RANGE
Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked. If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes
This optional keyword expects a list of reals
INVOLVED_ATOMS
ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms on which the tracked eigenvector should have the highest value similar to looking for the vibration of a set of atoms
This required keyword expects a list of integers


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